MMsINC Database Search


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MMsINC code: MMs01202147

Type: Neutral
Formula: C₁₈H₃₀N₂O₄S

SMILES:

S(Oc1cc(ccc1)CN(C(CC)C)C(=O)NC(C)C)(=O)(=O)C(C)C

InChI:

InChI=1/C18H30N2O4S/c1-7-15(6)20(18(21)19-13(2)3)12-16-9-8-10-17(11-16)24-25(22,23)14(4)5/h8-11,13-15H,7,12H2,1-6H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.787 kcal/mol

Physical Properties
Molecular Weight: 370.514 g/mol	logS: -3.70474	SlogP: 3.7885	Reactive groups: 0

Topological Properties
Globularity: 0.104694	Sterimol/B1: 2.51126	Sterimol/B2: 4.83491	Sterimol/B3: 5.9966
Sterimol/B4: 6.06358	Sterimol/L: 16.6253

Surface and Volume Properties
Accessible surface: 599.707	Positive charged surface: 376.486	Negative charged surface: 223.221	Volume: 361.125
Hydrophobic surface: 401.352	Hydrophilic surface: 198.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.